PubChemLite - Pf-4308515 (C35H34N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(C[C@@]([C@@](C[C@H]4CC3=O)(C5=CC=CC=C5)O)(C)O)CC6=CC=CC=C6

InChI

InChI=1S/C35H34N2O4/c1-23-30(14-9-17-36-23)37-32(39)25-15-16-29-28(18-25)31(38)19-27-21-35(41,26-12-7-4-8-13-26)33(2,40)22-34(27,29)20-24-10-5-3-6-11-24/h3-18,27,40-41H,19-22H2,1-2H3,(H,37,39)/t27-,33-,34-,35-/m1/s1

InChIKey

GZOXYYZSDATUNP-WHQVQTAISA-N

Compound name

(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methylpyridin-3-yl)-10-oxo-7-phenyl-5,8,8a,9-tetrahydrophenanthrene-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.25911	236.6
[M+Na]+	569.24105	241.3
[M-H]-	545.24455	245.3
[M+NH4]+	564.28565	244.5
[M+K]+	585.21499	234.5
[M+H-H2O]+	529.24909	221.3
[M+HCOO]-	591.25003	245.6
[M+CH3COO]-	605.26568	240.8
[M+Na-2H]-	567.22650	237.9
[M]+	546.25128	232.1
[M]-	546.25238	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25911

236.6

[M+Na]+

569.24105

241.3

[M-H]-

545.24455

245.3

[M+NH4]+

564.28565

244.5

[M+K]+

585.21499

234.5

[M+H-H2O]+

529.24909

221.3

[M+HCOO]-

591.25003

245.6

[M+CH3COO]-

605.26568

240.8

[M+Na-2H]-

567.22650

237.9

[M]+

546.25128

232.1

[M]-

546.25238

232.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pf-4308515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe